4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 544361
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2c3c(ccc2)cccc3)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C21H21N5/c1-15-19(14-26(3)24-15)20-11-12-22-21(23-20)25(2)13-17-9-6-8-16-7-4-5-10-18(16)17/h4-12,14H,13H2,1-3H3
• InChIKey: WWHSRCBPHUHTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(1-naphthylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.14113
• LogD (pH = 7.4): 4.1428
• Log P: 4.1428213
• 摩尔折射率: 116.4188 cm^3
• 极化性: 41.850517 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.05
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4